Triphenyl(tetradecyl)phosphonium bromide

Introduction

CAS No. :	25791-20-2	MDL No. :	MFCD00051857
Formula :	C32H44BrP	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FUMBGFNGBMYHGH-UHFFFAOYSA-M
M.W :	539.57	Pubchem ID :	3084442
Synonyms :

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.44
Num. rotatable bonds :	16
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	162.43
TPSA :	13.59 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-0.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.55
Log Po/w (XLOGP3) :	12.26
Log Po/w (WLOGP) :	5.69
Log Po/w (MLOGP) :	8.35
Log Po/w (SILICOS-IT) :	9.87
Consensus Log Po/w :	7.54

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-10.24
Solubility :	0.0000000307 mg/ml ; 0.0000000001 mol/l
Class :	Insoluble
Log S (Ali) :	-12.56
Solubility :	0.0000000001 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-13.06
Solubility :	0.0 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	6.03

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:
Hazard Statements:	H315-H319	Packing Group:
GHS Pictogram:

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